9RGW

X-ray crystal structure of a de novo designed single-chain antiparallel 3-helix coiled-coil bundle, sc-apCC3-CW2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-14
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9537
Spacegroup name	P 41 21 2
Unit cell lengths	63.358, 63.358, 246.633
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.180 - 2.150
R-factor	0.2239
Rwork	0.223
R-free	0.23820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.409
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.180	2.227
High resolution limit [Å]	2.150	2.150
Rmerge	0.007	0.215
Number of reflections	28306	2772
<I/σ(I)>	32.56	2.23
Completeness [%]	99.4	99.96
Redundancy	2	2
CC(1/2)	1.000	0.886

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	2.0 M ammonium sulfate, 0.1 M Tris